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New "chemical internet" is able to compute chemical reactions

daftna (630630) writes | about 2 years ago

Network 0

daftna (630630) writes "Living on Earth has a story about a chemist who has made software to map the almost infinite number of possible chemical reactions: "Imagine a huge network, but instead of computers connected by nodes, we have molecules connected by reactions. And this information has been created not by me ... but by every chemist that ever lived." The network is a sort of a chemical search engine that has a new way of analyzing chemistry and finding optimal synthetic pathways out of the trillions of possibilities one would normally have to find by trial and error. Instead, "What we can do, having all the collective knowledge ever created in chemistry [is] train the computer to extract certain patterns automatically and these patterns are then based not on our individual experience but on the experiences of everything that was used to train the computer — meaning every single reaction ever performed." He calls it "Chematica" and details of the system are published in the journal Angewandte Chemie"

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